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Tl(In3Bi4)2

Alexandria ALEX

Alex-ID: agm072551601 · Space group: P-1 (#2)

Basic Information

Formula
Tl(In3Bi4)2
Alex-ID
agm072551601
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
491.31
ų
Cell a
6.8478
Å
Cell b
8.1868
Å
Cell c
9.2560
Å
α angle
82.59
°
β angle
83.76
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(In3Bi4)2
Tl
1.00 · 6.7%
In
6.00 · 40.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-49.0853
eV
Raw total energy
-49.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_113_spg148

Decomposition

Bi In Tl2Bi

Computed at

2024-10-06 15:22:20.249153

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072551601).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072551601
data_agm072551601
_cell_length_a     6.84777
_cell_length_b     8.18677
_cell_length_c     9.25600
_cell_angle_alpha  82.59419
_cell_angle_beta   83.75694
_cell_angle_gamma  73.23958
_cell_volume       491.31092
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.71868 0.54690 0.52248 1.00000
  In2 In 0.73290 0.39718 0.88369 1.00000
  In3 In 0.36276 0.88689 0.46305 1.00000
  In4 In 0.28132 0.45310 0.47752 1.00000
  In5 In 0.26710 0.60282 0.11631 1.00000
  In6 In 0.63724 0.11311 0.53695 1.00000
  Bi1 Bi 0.70982 0.78016 0.80293 1.00000
  Bi2 Bi 0.29018 0.21984 0.19707 1.00000
  Bi3 Bi 0.19072 0.67081 0.77850 1.00000
  Bi4 Bi 0.64899 0.73204 0.15362 1.00000
  Bi5 Bi 0.02738 0.19671 0.63268 1.00000
  Bi6 Bi 0.80928 0.32919 0.22150 1.00000
  Bi7 Bi 0.35101 0.26796 0.84638 1.00000
  Bi8 Bi 0.97262 0.80329 0.36732 1.00000
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